Calculation of the transport matrix for the coupled diffusion of dopants and vacancies

摘要: A new approach is used for the calculation of transport coefficients dopants and vacancies from atomic jump frequencies in presence dopant vacancy gradients. The atomistic model involves seven different depending on coordination numbers with respect to before after jump. With this approach, an interaction potential between point defect taken into account a maximum range up third site. Results are shown types attractive potentials rectangular well shape Coulomb potentials. It demonstrated that fluxes caused by gradient may be same or opposite direction, only potential.